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NCID-ZINC01621840

 MMsINC code: MMs02269684
Type: Neutral
Formula: C6H3N3O5
SMILES:   O1C(=NNC1=O)c1oc([N+](=O)[O-])cc1
InChI:   InChI=1/C6H3N3O5/c10-6-8-7-5(14-6)3-1-2-4(13-3)9(11)12/h1-2H,(H,8,10)

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Potential Energy
Epot(MMFF94)=63.4592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.106 g/mol  logS: -3.52394  SlogP: 0.5892  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.1203e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09939  Sterimol/B3: 2.47191
  Sterimol/B4: 5.5723  Sterimol/L: 12.7399 
 
 Surface and Volume Properties
  Accessible surface: 352.821  Positive charged surface: 136.615  Negative charged surface: 216.206  Volume: 141.75
  Hydrophobic surface: 89.0478  Hydrophilic surface: 263.7732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.